GENERAL INFO

Title: 000298899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.02994174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1383 -2.0454 -4.5796 5.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8445 -124.1692 -127.4591 -4.5985 -11.1072 -4.0280

JOB |

Energies

Energy Value Units
SCF Done: -1056.02995029 Eh
Zero-point correction 0.265640 Eh
Thermal correction to Energy 0.285184 Eh
Thermal correction to Enthalpy 0.286128 Eh
Thermal correction to Gibbs Free Energy 0.215342 Eh
Sum of electronic and zero-point Energies -1055.764310 Eh
Sum of electronic and thermal Energies -1055.744766 Eh
Sum of electronic and thermal Enthalpies -1055.743822 Eh
Sum of electronic and thermal Free Energies -1055.814609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4672 1.1165 -4.8692 5.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7003 -123.2880 -130.1961 -0.0205 10.1655 4.9813

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